Page 8 - Strategies and Applications in Quantum Chemistry From Molecular Astrophysics to Molecular Engineer
P. 8
Table of Contents
Prefaces
M. Defranceschi and Y. Ellinger xi
A. Pullman and B. Pullman xiii
Quantum Chemistry: the new frontiers
J. Tomasi 1
Strategies and Formalisms
Theory of orbital optimization in SCF and MCSCF calculations
C. Chavy, J. Ridard and B. Levy 19
A coupled MCSCF-perturbation treatment of electronic spectra
O. Parisel and Y. Ellinger 39
Reduced density matrix versus wave function: recent developments
C. Valdemoro 55
The real generators of the unitary group
P. 77
Convergence of expansions in a Gaussian basis
W. Kutzelnigg 79
Quantum chemistry in front of symmetry breakings
J.P. Malrieu and J.P. Daudey 103
Molecular orbital electronegativity as electron chemical potential in
semi-empirical SCF schemes
G.Del Re 119
Quasicrystals and momentum space
J.L. Calais 127
Quantum chemistry computations in momentum space
M. Defranceschi, J. Delhalle, L. de Windt, P. Fischer and J.G. Fripiat 139
Core-valence separation in the study of atomic clusters
O. Salvetti 159
Core-hole states and the Koopmans theorem
C. Amovilli and R. McWeeny 165
